8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one

C15H13BrFN3O2 — CID 118502029

IUPAC8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESO=c1[nH]c2cnc3cc(F)c(Br)cc3c2n1[C@H]1CCCOC1
InChIInChI=1S/C15H13BrFN3O2/c16-10-4-9-12(5-11(10)17)18-6-13-14(9)20(15(21)19-13)8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,19,21)/t8-/m0/s1
InChIKeyIMKRHXXRIHWTHO-QMMMGPOBSA-N
MW366.19 g/mol
LogP3.13
Rot. Bonds1

About 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one

8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 118502029) has the molecular formula C15H13BrFN3O2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID118502029
Molecular FormulaC15H13BrFN3O2
Molecular Weight366.19 g/mol
Exact Mass365.02
IUPAC Name8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESO=c1[nH]c2cnc3cc(F)c(Br)cc3c2n1[C@H]1CCCOC1
InChIInChI=1S/C15H13BrFN3O2/c16-10-4-9-12(5-11(10)17)18-6-13-14(9)20(15(21)19-13)8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,19,21)/t8-/m0/s1
InChIKeyIMKRHXXRIHWTHO-QMMMGPOBSA-N
XLogP3.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one (CID 118502029) is 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one is O=c1[nH]c2cnc3cc(F)c(Br)cc3c2n1[C@H]1CCCOC1.
What is the InChIKey of 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is IMKRHXXRIHWTHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13BrFN3O2/c16-10-4-9-12(5-11(10)17)18-6-13-14(9)20(15(21)19-13)8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,19,21)/t8-/m0/s1.
What are the key properties of 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one?
8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 366.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-1-[(3S)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118502029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).